MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00551305

Type: Neutral
Formula: C₁₈H₁₅N₇O

SMILES:

O=C(Nc1ccc(cc1)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3)C

InChI:

InChI=1/C18H15N7O/c1-11(26)20-13-8-6-12(7-9-13)10-19-24-18-22-17-16(23-25-18)14-4-2-3-5-15(14)21-17/h2-10H,1H3,(H,20,26)(H2,21,22,24,25)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.742 kcal/mol

Physical Properties
Molecular Weight: 345.366 g/mol	logS: -5.58366	SlogP: 2.9105	Reactive groups: 0

Topological Properties
Globularity: 0.00276626	Sterimol/B1: 2.45427	Sterimol/B2: 2.53471	Sterimol/B3: 2.5609
Sterimol/B4: 7.09598	Sterimol/L: 21.1451

Surface and Volume Properties
Accessible surface: 620.554	Positive charged surface: 364.133	Negative charged surface: 251.309	Volume: 317.5
Hydrophobic surface: 423.242	Hydrophilic surface: 197.312

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.